Original scientific paper

A Priori Descriptors in QSAR: a Case of Gram-Negative Bacterial Multidrug Resistance to ß-Lactams

Rudolf Kiralj ; Instituto de Química, Universidade Estadual de Campinas, Campinas, Brazil
Márcia M. C. Ferreira ; Instituto de Química, Universidade Estadual de Campinas, Campinas, Brazil

Abstract

Over hundred new a priori global/local molecular descriptors that encoded steric, topological,
electronic, hydrogen bonding, compositional and hydrophobic properties were generated for 16
ß-lactams, and two partial least squares regression models were constructed and cross-validated.
These a priori models (Q2 > 0.80, R2 > 0.95, SEV < 0.50) are comparable with the previously
obtained computed models. ß-Lactam intramolecular and ß-lactam-receptor intermolecular
interactions are also discussed in terms of molecular descriptors.

Keywords

gram-negative bacteria; multidrug resistance; ß-lactam antibiotics; quantitative structure-activity relationships; exploratory analysis; chemometrics

Hrčak ID:

31183

URI

https://hrcak.srce.hr/31183

Publication date:

31.12.2008.

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